Information card for entry 2229660

Structure parameters

• Chemical name: 2-Dicyclohexylamino-3-phenyl-5,6-dihydro-8<i>H</i>- thiopyrano[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Formula: C27 H33 N3 O S2
• Calculated formula: C27 H33 N3 O S2
• SMILES: s1c2nc(n(c3ccccc3)c(=O)c2c2c1CSCC2)N(C1CCCCC1)C1CCCCC1
• Title of publication: 2-Dicyclohexylamino-3-phenyl-5,6-dihydro-8<i>H</i>-thiopyrano[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Liang, Xizhen; Zhou, Yueming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o888
• a: 10.7118 ± 0.001 Å
• b: 22.601 ± 0.002 Å
• c: 10.924 ± 0.001 Å
• α: 90°
• β: 109.939 ± 0.001°
• γ: 90°
• Cell volume: 2486.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes